N-(2-fluorophenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 541342
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H23FN4O2/c1-13-21-22-18(25-13)12-23-10-4-5-14(11-23)8-9-17(24)20-16-7-3-2-6-15(16)19/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: CDTSRAQTUROVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.974417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19103381
• LogD (pH = 7.4): 1.2631617
• Log P: 1.4535519
• 摩尔折射率: 95.2687 cm^3
• 极化性: 35.068913 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6